MMsINC Database Search


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MMsINC code: MMs02991415

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(NN)C(NC(=O)CC)Cc1ccccc1

InChI:

InChI=1/C12H17N3O2/c1-2-11(16)14-10(12(17)15-13)8-9-6-4-3-5-7-9/h3-7,10H,2,8,13H2,1H3,(H,14,16)(H,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4987 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -2.0601	SlogP: 0.11377	Reactive groups: 0

Topological Properties
Globularity: 0.157778	Sterimol/B1: 2.48989	Sterimol/B2: 2.7088	Sterimol/B3: 4.19306
Sterimol/B4: 9.55465	Sterimol/L: 11.9845

Surface and Volume Properties
Accessible surface: 471.432	Positive charged surface: 299.88	Negative charged surface: 171.551	Volume: 234.25
Hydrophobic surface: 299.584	Hydrophilic surface: 171.848

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.